(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one

C20H31ClO2 — CID 24776851

IUPAC(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESC=C(C)CC[C@@]1(CC(=C)Cl)C(=O)C=C(OCC(C)C)CC1(C)C
InChIInChI=1S/C20H31ClO2/c1-14(2)8-9-20(11-16(5)21)18(22)10-17(12-19(20,6)7)23-13-15(3)4/h10,15H,1,5,8-9,11-13H2,2-4,6-7H3/t20-/m1/s1
InChIKeyRROIBSKKRXJHIG-HXUWFJFHSA-N
MW338.92 g/mol
LogP6.03
Rot. Bonds8

About (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one

(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one (PubChem CID 24776851) has the molecular formula C20H31ClO2 and a molecular weight of 338.92 g/mol. Its IUPAC name is (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
PubChem CID24776851
Molecular FormulaC20H31ClO2
Molecular Weight338.92 g/mol
Exact Mass338.20
IUPAC Name(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESC=C(C)CC[C@@]1(CC(=C)Cl)C(=O)C=C(OCC(C)C)CC1(C)C
InChIInChI=1S/C20H31ClO2/c1-14(2)8-9-20(11-16(5)21)18(22)10-17(12-19(20,6)7)23-13-15(3)4/h10,15H,1,5,8-9,11-13H2,2-4,6-7H3/t20-/m1/s1
InChIKeyRROIBSKKRXJHIG-HXUWFJFHSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.92
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 10242233
2-Isopropylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 23451695
(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
CID 24776852
(5R,6R)-8-ethoxy-6-methyl-3-propan-2-ylidenespiro[4.5]dec-8-en-10-one
CID 134905091
6-[2-(2-Chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
CID 135050128
(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one
CID 135068733
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
CID 135072132
Methyl 1-(2-isopropylidene-4-chlorobutyl)-2-oxo-4-isopropoxy-6-methyl-3-cyclohexene carboxylate
CID 23451702
2-Isobutylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 53650404
3-(15-Chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
CID 130268518
3-(15-Chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one
CID 130268522
3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one
CID 130320716

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The IUPAC name of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one (CID 24776851) is (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one is C=C(C)CC[C@@]1(CC(=C)Cl)C(=O)C=C(OCC(C)C)CC1(C)C.
What is the InChIKey of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The InChIKey is RROIBSKKRXJHIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H31ClO2/c1-14(2)8-9-20(11-16(5)21)18(22)10-17(12-19(20,6)7)23-13-15(3)4/h10,15H,1,5,8-9,11-13H2,2-4,6-7H3/t20-/m1/s1.
What are the key properties of (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one has a molecular weight of 338.92 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 24776851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).